The USPTO-50k dataset and the trained Graph2Edits model for retrosynthesis prediction.

DataCite Commons2023-12-15 更新290

Retrosynthesis prediction with an interpretable deep-learning framework based on molecular assembly tasks

逆合成预测

深度学习

Source data of the figures in the paper

DataCite Commons2023-11-18 更新80

IDEA-AI4S/MolInst_RS_125K_Scaffold_SMILES-MMChat

逆合成预测

单步逆合成

--- dataset_info: features: - name: id dtype: int64 - name: molecules struct: - name: selfies sequence: string - name: smiles sequence: string - name: messages

Hugging Face2024-11-04 更新50

Retrosynthesis prediction with an interpretable deep-learning framework based on molecular assembly tasks

资源简介：

相关数据集